tert-butyl 2-[[[4-(4-chloro-3-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[3-(dimethylcarbamoyl)phenyl]propanoate

C31H40ClN3O3S — CID 166727599

IUPACtert-butyl 2-[[[4-(4-chloro-3-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[3-(dimethylcarbamoyl)phenyl]propanoate
SMILESCc1cc(-c2nc(NCC(Cc3cccc(C(=O)N(C)C)c3)C(=O)OC(C)(C)C)sc2CC(C)C)ccc1Cl
InChIInChI=1S/C31H40ClN3O3S/c1-19(2)14-26-27(22-12-13-25(32)20(3)15-22)34-30(39-26)33-18-24(29(37)38-31(4,5)6)17-21-10-9-11-23(16-21)28(36)35(7)8/h9-13,15-16,19,24H,14,17-18H2,1-8H3,(H,33,34)
InChIKeyWJSKBFBPDCLPAK-UHFFFAOYSA-N
MW570.20 g/mol
LogP7.28
Rot. Bonds10

About tert-butyl 2-[[[4-(4-chloro-3-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[3-(dimethylcarbamoyl)phenyl]propanoate

tert-butyl 2-[[[4-(4-chloro-3-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[3-(dimethylcarbamoyl)phenyl]propanoate (PubChem CID 166727599) has the molecular formula C31H40ClN3O3S and a molecular weight of 570.20 g/mol. Its IUPAC name is tert-butyl 2-[[[4-(4-chloro-3-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[3-(dimethylcarbamoyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[[4-(4-chloro-3-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[3-(dimethylcarbamoyl)phenyl]propanoate
PubChem CID166727599
Molecular FormulaC31H40ClN3O3S
Molecular Weight570.20 g/mol
Exact Mass569.25
IUPAC Nametert-butyl 2-[[[4-(4-chloro-3-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[3-(dimethylcarbamoyl)phenyl]propanoate
SMILESCc1cc(-c2nc(NCC(Cc3cccc(C(=O)N(C)C)c3)C(=O)OC(C)(C)C)sc2CC(C)C)ccc1Cl
InChIInChI=1S/C31H40ClN3O3S/c1-19(2)14-26-27(22-12-13-25(32)20(3)15-22)34-30(39-26)33-18-24(29(37)38-31(4,5)6)17-21-10-9-11-23(16-21)28(36)35(7)8/h9-13,15-16,19,24H,14,17-18H2,1-8H3,(H,33,34)
InChIKeyWJSKBFBPDCLPAK-UHFFFAOYSA-N
XLogP7.28
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.20
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[[5-bromo-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(4-methylphenyl)propanoate
CID 156849265
lithium;2-[[3-(2-aminoethylcarbamoyl)phenyl]methyl]-3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[3-(propylcarbamoyl)phenyl]propanoate;[1-(3,4-dichlorophenyl)-4-methyl-1-oxopentan-2-yl] thiocyanate;3-[2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid;methane;methyl 3-[2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;methyl 3-[2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;hydroxide
CID 167706871
methyl 2-benzyl-3-[[5-bromo-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate
CID 156848941
methyl 2-benzyl-3-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate
CID 156848966
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]ethyl]carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 167681643
N,N-dimethyl-3-(2-methylpropyl)benzamide
CID 59462491
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-(thiophene-2-carbonylamino)propanoic acid
CID 166727668
lithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide
CID 167660812
lithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfonyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfonyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide
CID 167641023
tert-butyl N-[2-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethylsulfonylamino]-2-oxoethyl]carbamate
CID 156849462
methyl 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methoxyphenyl)thiophene-2-carboxylate
CID 167489359
2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-formyl-1,3-thiazol-2-yl]amino]propanoic acid;methane
CID 156849851

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[4-(4-chloro-3-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[3-(dimethylcarbamoyl)phenyl]propanoate?
The IUPAC name of tert-butyl 2-[[[4-(4-chloro-3-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[3-(dimethylcarbamoyl)phenyl]propanoate (CID 166727599) is tert-butyl 2-[[[4-(4-chloro-3-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[3-(dimethylcarbamoyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-[[[4-(4-chloro-3-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[3-(dimethylcarbamoyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 2-[[[4-(4-chloro-3-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[3-(dimethylcarbamoyl)phenyl]propanoate is Cc1cc(-c2nc(NCC(Cc3cccc(C(=O)N(C)C)c3)C(=O)OC(C)(C)C)sc2CC(C)C)ccc1Cl.
What is the InChIKey of tert-butyl 2-[[[4-(4-chloro-3-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[3-(dimethylcarbamoyl)phenyl]propanoate?
The InChIKey is WJSKBFBPDCLPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN3O3S/c1-19(2)14-26-27(22-12-13-25(32)20(3)15-22)34-30(39-26)33-18-24(29(37)38-31(4,5)6)17-21-10-9-11-23(16-21)28(36)35(7)8/h9-13,15-16,19,24H,14,17-18H2,1-8H3,(H,33,34).
What are the key properties of tert-butyl 2-[[[4-(4-chloro-3-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[3-(dimethylcarbamoyl)phenyl]propanoate?
tert-butyl 2-[[[4-(4-chloro-3-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[3-(dimethylcarbamoyl)phenyl]propanoate has a molecular weight of 570.20 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[4-(4-chloro-3-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[3-(dimethylcarbamoyl)phenyl]propanoate is sourced from PubChem (CID 166727599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).